GENERAL INFO

Title: Flonicamid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348255
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H6F3N3O
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
F1 C10 1.332226
F2 C10 1.330504
F3 C10 1.342910
O4 C11 1.207569
N5 C15 1.437775
N5 H19 1.005594
N5 C11 1.356986
N6 C13 1.320334
N6 C14 1.322675
N7 C16 1.148788
C8 C12 1.386629
C8 C10 1.505476
C8 C9 1.392894
C9 C13 1.393761
C9 C11 1.501681
C12 C14 1.385275
C12 H17 1.080211
C13 H18 1.084009
C14 H20 1.083671
C15 C16 1.462451
C15 H22 1.090001
C15 H21 1.092873

Total SCF energy

Value Units
Total Energy -885.68049389 Eh
Nuclear Repulsion 1103.75628939 Eh
Electronic Energy -1989.43678327 Eh
One Electron Energy -3404.72061853 Eh
Two Electron Energy 1415.28383526 Eh
Potential Energy -1768.15134417 Eh
Kinetic Energy 882.47085029 Eh
Virial Ratio 2.00363711
Dispersion correction -0.009125192 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.19783 -4.46280 -1.26497
y 8.38672 -9.35611 -0.96939
z -0.77173 0.49945 -0.27228
μ [Debye] 4.10955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -885.68049389 Eh
Final Single Point Energy -885.68961908
Nuclear Repulsion 1103.75628939 Eh
Dispersion correction -0.009125192 Eh

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